Simulated quenching to the zero-temperature limit of the grand-canonical ensemble

Phillpot, S. R.; Rickman, J. M.
August 1992
Journal of Chemical Physics;8/15/1992, Vol. 97 Issue 4, p2651
Academic Journal
A formalism for obtaining the zero-temperature structure of monocomponent solids in the grand-canonical ensemble is developed. The new methodology, grand-canonical simulated quenching, is validated by simulating systems initially containing a vacancy and an interstitial. As a first application, the reconstruction of a high-angle twist grain boundary in fcc Cu is investigated.


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